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DOE OSTI2020

Materials Data on Ba3P2 by Materials Project

Ba3P2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.02 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Sr3P2 by Materials Project

Sr3P2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Sr3P framework. In the Sr3P framework, Sr2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Sr–P bond lengths are 2.83 Å. P3- is bonded to six equivalent Sr2+ atoms to form corner-sharing PSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Ca3BiP by Materials Project

Ca3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3Bi framework. In the Ca3Bi framework, Ca is bonded in a linear geometry to two equivalent Bi atoms. Both Ca–Bi bond lengths are 2.91 Å. Bi is bonded to six equivalent Ca atoms to form corner-sharing BiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3AsP by Materials Project

Ba3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.08 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SbP by Materials Project

Ba3SbP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.24 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiP by Materials Project

Ba3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.28 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGe2P(H3C)8 by Materials Project

In(CH3)2(Ge(CH3)3)2P crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylindium molecules, two phosphine molecules, and four trimethylgermane molecules.

36 MATERIALS SCIENCE↗
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Materials Data on PBr2 by Materials Project

P(Br)2 is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one bromine molecule and one phosphine molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW6Cl17 by Materials Project

W6Cl17P crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two phosphine molecules and two W6Cl17 ribbons oriented in the (1, 0, 0) direction. In each W6Cl17 ribbon, there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.61 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.33–2.45 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.36–2.46 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nd(SiP3)2 by Materials Project

NdSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen neodymium molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(SiP3)2 by Materials Project

PrSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen phosphine molecules; sixteen praseodymium molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the fourth Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P+0.83+ sites. In the first P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the second P+0.83+ site, P+0.83+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the third P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
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Materials Data on KTeP2 by Materials Project

KPTeP crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four phosphine molecules and one KPTe framework. In the KPTe framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing KTe4 trigonal pyramids. There are a spread of K–Te bond distances ranging from 3.66–3.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.88 Å. There are two inequivalent P+0.50+ sites. In the first P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. In the second P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and one P+0.50+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and one P+0.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li2P7(H3N)9 by Materials Project

(Li(NH3)4)2(P)7NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, fourteen phosphine molecules, and four Li(NH3)4 clusters. In two of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In two of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Li–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H+0.78+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on P(H2I)2 by Materials Project

P(H2)2(I)2 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four iodine molecules, and four phosphine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4P4O5 by Materials Project

K4P3O5P crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two phosphine molecules and one K4P3O5 framework. In the K4P3O5 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.20 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.87 Å. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.69 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P+1.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SbP by Materials Project

Ca3SbP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3Sb framework. In the Ca3Sb framework, Ca2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ca–Sb bond lengths are 2.87 Å. Sb3- is bonded to six equivalent Ca2+ atoms to form corner-sharing SbCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiP3 by Materials Project

PrSiP2P crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of eight phosphine molecules; eight praseodymium molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.26 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.28 Å. There are four inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3AsP by Materials Project

Ca3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.71 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗